1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3,5-dimethylphenyl)propan-2-one

C19H20O — CID 66417603

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3,5-dimethylphenyl)propan-2-one
SMILESCc1cc(C)cc(CC(=O)CC2Cc3ccccc32)c1
InChIInChI=1S/C19H20O/c1-13-7-14(2)9-15(8-13)10-18(20)12-17-11-16-5-3-4-6-19(16)17/h3-9,17H,10-12H2,1-2H3
InChIKeyAKGWNYCZKGQTNJ-UHFFFAOYSA-N
MW264.37 g/mol
LogP4.15
Rot. Bonds4

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3,5-dimethylphenyl)propan-2-one

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3,5-dimethylphenyl)propan-2-one (PubChem CID 66417603) has the molecular formula C19H20O and a molecular weight of 264.37 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3,5-dimethylphenyl)propan-2-one.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3,5-dimethylphenyl)propan-2-one
PubChem CID66417603
Molecular FormulaC19H20O
Molecular Weight264.37 g/mol
Exact Mass264.15
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3,5-dimethylphenyl)propan-2-one
SMILESCc1cc(C)cc(CC(=O)CC2Cc3ccccc32)c1
InChIInChI=1S/C19H20O/c1-13-7-14(2)9-15(8-13)10-18(20)12-17-11-16-5-3-4-6-19(16)17/h3-9,17H,10-12H2,1-2H3
InChIKeyAKGWNYCZKGQTNJ-UHFFFAOYSA-N
XLogP4.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3,5-dimethylphenyl)propan-2-one?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3,5-dimethylphenyl)propan-2-one (CID 66417603) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3,5-dimethylphenyl)propan-2-one.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3,5-dimethylphenyl)propan-2-one?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3,5-dimethylphenyl)propan-2-one is Cc1cc(C)cc(CC(=O)CC2Cc3ccccc32)c1.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3,5-dimethylphenyl)propan-2-one?
The InChIKey is AKGWNYCZKGQTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O/c1-13-7-14(2)9-15(8-13)10-18(20)12-17-11-16-5-3-4-6-19(16)17/h3-9,17H,10-12H2,1-2H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3,5-dimethylphenyl)propan-2-one?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3,5-dimethylphenyl)propan-2-one has a molecular weight of 264.37 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3,5-dimethylphenyl)propan-2-one is sourced from PubChem (CID 66417603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).